2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole

C51H31N3O2 — CID 130440894

IUPAC2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3cc(-c4cccc5ccccc45)c(-c4ccc(-c5nc6ccccc6o5)cc4)nc3-c3ccc(-c4nc5ccccc5o4)cc3)cccc2c1
InChIInChI=1S/C51H31N3O2/c1-3-15-38-32(11-1)13-9-17-40(38)42-31-43(41-18-10-14-33-12-2-4-16-39(33)41)49(35-25-29-37(30-26-35)51-53-45-20-6-8-22-47(45)56-51)54-48(42)34-23-27-36(28-24-34)50-52-44-19-5-7-21-46(44)55-50/h1-31H
InChIKeyRIJCUKSAUONBHL-UHFFFAOYSA-N
MW717.83 g/mol
LogP13.67
Rot. Bonds6

About 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole

2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole (PubChem CID 130440894) has the molecular formula C51H31N3O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole
PubChem CID130440894
Molecular FormulaC51H31N3O2
Molecular Weight717.83 g/mol
Exact Mass717.24
IUPAC Name2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3cc(-c4cccc5ccccc45)c(-c4ccc(-c5nc6ccccc6o5)cc4)nc3-c3ccc(-c4nc5ccccc5o4)cc3)cccc2c1
InChIInChI=1S/C51H31N3O2/c1-3-15-38-32(11-1)13-9-17-40(38)42-31-43(41-18-10-14-33-12-2-4-16-39(33)41)49(35-25-29-37(30-26-35)51-53-45-20-6-8-22-47(45)56-51)54-48(42)34-23-27-36(28-24-34)50-52-44-19-5-7-21-46(44)55-50/h1-31H
InChIKeyRIJCUKSAUONBHL-UHFFFAOYSA-N
XLogP13.67
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 159053845
2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole
CID 156561959
2-[4-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)phenyl]-1,3-benzoxazole
CID 144661189
2,7-bis(4-naphthalen-1-ylphenyl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 169314088
2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole
CID 157124989
2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227953
2-(4-dibenzofuran-4-ylphenyl)-1,3-benzoxazole
CID 67888451
2-[4-(6,10-diphenylphenanthridin-4-yl)phenyl]-1,3-benzoxazole
CID 146548892
2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
CID 122578278
2-[4-[3-(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 59228230
2-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59227934
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole (CID 130440894) is 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole is c1ccc2c(-c3cc(-c4cccc5ccccc45)c(-c4ccc(-c5nc6ccccc6o5)cc4)nc3-c3ccc(-c4nc5ccccc5o4)cc3)cccc2c1.
What is the InChIKey of 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole?
The InChIKey is RIJCUKSAUONBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-3-15-38-32(11-1)13-9-17-40(38)42-31-43(41-18-10-14-33-12-2-4-16-39(33)41)49(35-25-29-37(30-26-35)51-53-45-20-6-8-22-47(45)56-51)54-48(42)34-23-27-36(28-24-34)50-52-44-19-5-7-21-46(44)55-50/h1-31H.
What are the key properties of 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole?
2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole has a molecular weight of 717.83 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-3,5-dinaphthalen-1-yl-2-pyridinyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 130440894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).